(E)-1-[(2R)-2-methylpyrrolidin-1-yl]-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-en-1-one

C18H20F3N5O — CID 90647072

IUPAC(E)-1-[(2R)-2-methylpyrrolidin-1-yl]-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESCc1nnn(Cc2cc(C(F)(F)F)ccc2/C=C/C(=O)N2CCC[C@H]2C)n1
InChIInChI=1S/C18H20F3N5O/c1-12-4-3-9-25(12)17(27)8-6-14-5-7-16(18(19,20)21)10-15(14)11-26-23-13(2)22-24-26/h5-8,10,12H,3-4,9,11H2,1-2H3/b8-6+/t12-/m1/s1
InChIKeyIGYCIWSICBRMIO-WAFBPQNNSA-N
MW379.39 g/mol
LogP3.07
Rot. Bonds4

About (E)-1-[(2R)-2-methylpyrrolidin-1-yl]-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-en-1-one

(E)-1-[(2R)-2-methylpyrrolidin-1-yl]-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-en-1-one (PubChem CID 90647072) has the molecular formula C18H20F3N5O and a molecular weight of 379.39 g/mol. Its IUPAC name is (E)-1-[(2R)-2-methylpyrrolidin-1-yl]-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(2R)-2-methylpyrrolidin-1-yl]-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-en-1-one
PubChem CID90647072
Molecular FormulaC18H20F3N5O
Molecular Weight379.39 g/mol
Exact Mass379.16
IUPAC Name(E)-1-[(2R)-2-methylpyrrolidin-1-yl]-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESCc1nnn(Cc2cc(C(F)(F)F)ccc2/C=C/C(=O)N2CCC[C@H]2C)n1
InChIInChI=1S/C18H20F3N5O/c1-12-4-3-9-25(12)17(27)8-6-14-5-7-16(18(19,20)21)10-15(14)11-26-23-13(2)22-24-26/h5-8,10,12H,3-4,9,11H2,1-2H3/b8-6+/t12-/m1/s1
InChIKeyIGYCIWSICBRMIO-WAFBPQNNSA-N
XLogP3.07
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.39
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[(2R)-2-methylpyrrolidin-1-yl]-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-[(2R)-2-methylpyrrolidin-1-yl]-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-en-1-one (CID 90647072) is (E)-1-[(2R)-2-methylpyrrolidin-1-yl]-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-[(2R)-2-methylpyrrolidin-1-yl]-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-[(2R)-2-methylpyrrolidin-1-yl]-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-en-1-one is Cc1nnn(Cc2cc(C(F)(F)F)ccc2/C=C/C(=O)N2CCC[C@H]2C)n1.
What is the InChIKey of (E)-1-[(2R)-2-methylpyrrolidin-1-yl]-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-en-1-one?
The InChIKey is IGYCIWSICBRMIO-WAFBPQNNSA-N. The full InChI is InChI=1S/C18H20F3N5O/c1-12-4-3-9-25(12)17(27)8-6-14-5-7-16(18(19,20)21)10-15(14)11-26-23-13(2)22-24-26/h5-8,10,12H,3-4,9,11H2,1-2H3/b8-6+/t12-/m1/s1.
What are the key properties of (E)-1-[(2R)-2-methylpyrrolidin-1-yl]-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-en-1-one?
(E)-1-[(2R)-2-methylpyrrolidin-1-yl]-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-en-1-one has a molecular weight of 379.39 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(2R)-2-methylpyrrolidin-1-yl]-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 90647072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).